(benzylsulfamoyl)(2-methylpropyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 843965
• 分子式: C16H22N2O2S2
• 平均质量: 338.48808
• 单一同位素质量: 338.11226995
• SMILES: S(=O)(=O)(N(Cc1cscc1)CC(C)C)NCc1ccccc1
• Canonical SMILES: CC(CN(S(=O)(=O)NCc1ccccc1)Cc1cscc1)C
• InChI: InChI=1S/C16H22N2O2S2/c1-14(2)11-18(12-16-8-9-21-13-16)22(19,20)17-10-15-6-4-3-5-7-15/h3-9,13-14,17H,10-12H2,1-2H3
• InChIKey: COAXZMAAMNJCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(2-methylpropyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (benzylsulfamoyl)(2-methylpropyl)(thiophen-3-ylmethyl)amine
• 别名: N'-benzyl-N-isobutyl-N-(3-thienylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.621633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1534128
• LogD (pH = 7.4): 3.1531847
• Log P: 3.1534157
• 摩尔折射率: 91.6069 cm^3
• 极化性: 36.45261 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6